2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide

C12H18BrFN2O — CID 145225925

IUPAC2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide
SMILESBr.NC(C=O)CCc1c[nH]c2cc(F)ccc12.[H][H].[H][H]
InChIInChI=1S/C12H13FN2O.BrH.2H2/c13-9-2-4-11-8(1-3-10(14)7-16)6-15-12(11)5-9;;;/h2,4-7,10,15H,1,3,14H2;3*1H
InChIKeySDUBEHLLLWEVPZ-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.84
Rot. Bonds4

About 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide

2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide (PubChem CID 145225925) has the molecular formula C12H18BrFN2O and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide.

Molecular Properties

Compound Name2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide
PubChem CID145225925
Molecular FormulaC12H18BrFN2O
Molecular Weight305.19 g/mol
Exact Mass304.06
IUPAC Name2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide
SMILESBr.NC(C=O)CCc1c[nH]c2cc(F)ccc12.[H][H].[H][H]
InChIInChI=1S/C12H13FN2O.BrH.2H2/c13-9-2-4-11-8(1-3-10(14)7-16)6-15-12(11)5-9;;;/h2,4-7,10,15H,1,3,14H2;3*1H
InChIKeySDUBEHLLLWEVPZ-UHFFFAOYSA-N
XLogP2.84
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(6-fluoro-1H-indol-3-yl)ethanamine;hydron
CID 121393685
(2R)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]propanamide
CID 119280010
4-(6-fluoro-1H-indol-3-yl)butan-2-one
CID 28806457
1-(6-fluoro-1H-indol-3-yl)butan-2-amine;hydrochloride
CID 86018044
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]butanamide;hydrochloride
CID 119280013
N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 49408649
(2S)-2-amino-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-4-methylpentanamide
CID 119706151
2-(dimethylamino)-3-(6-fluoro-1H-indol-3-yl)propanal;2-(dimethylamino)-3-(4-fluorophenyl)propanal
CID 153365983
4-amino-2-[(6-fluoro-1H-indol-3-yl)methyl]butanoic acid
CID 139519329
3-(aminomethyl)-7-fluoro-1H-quinolin-4-one
CID 82504898
1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(6-fluoro-1H-indol-3-yl)propan-1-one;molecular hydrogen
CID 145258256
6-fluoro-3-(3-methoxypropyl)-1H-indole
CID 91114487

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide?
The IUPAC name of 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide (CID 145225925) is 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide.
What is the SMILES notation for 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide?
The canonical SMILES for 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide is Br.NC(C=O)CCc1c[nH]c2cc(F)ccc12.[H][H].[H][H].
What is the InChIKey of 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide?
The InChIKey is SDUBEHLLLWEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O.BrH.2H2/c13-9-2-4-11-8(1-3-10(14)7-16)6-15-12(11)5-9;;;/h2,4-7,10,15H,1,3,14H2;3*1H.
What are the key properties of 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide?
2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide has a molecular weight of 305.19 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(6-fluoro-1H-indol-3-yl)butanal;molecular hydrogen;hydrobromide is sourced from PubChem (CID 145225925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).